Canonical .oqp keyword reference¶
Start with the physical calculation in canonical .oqp syntax. Advanced
section calls retain selected settings, but internal section names and state
numbers are not interchangeable with public canonical controls.
- Syntax, physical states, defaults and conflicts
- Electronic structure and globals
- SCF, initial orbitals and quadrature
- Excited states, MRSF and properties
- Optimization and derivatives
- Molecular and nonadiabatic dynamics
- QM/MM and boundaries
- Environment and execution
- Migration, CLI/API/Studio correspondence and verification
- Exact-source types, defaults, ownership and signatures
The source inventory identifies its exact gateway commit and engine version. A parser-accepted option does not establish scientific support or release qualification. Use the source version shown in the inventory when checking parser availability; unpublished method syntax is not imported here.
Start with .oqp¶
For a new calculation, select the theory, functional (where needed), basis,
task and geometry directly. There is no required input section.
mrsf/bhhlyp/6-31g* opt(S1)
geom="molecule.xyz"
| Calculation component | Example | Guide |
|---|---|---|
| Electronic-structure method | mrsf |
Methods and capabilities |
| Functional | bhhlyp |
HF and DFT |
| Basis set | 6-31g* |
Input syntax |
| Calculation task and state | opt(S1) |
Physical states and tasks |
| Molecular geometry | geom="molecule.xyz" |
Geometry input |
Read the complete .oqp syntax and
worked examples for full inputs and outputs.
The detailed pages below explain .oqp controls, their meanings, units and restrictions. Raw schema names identify implementation storage only.
How to Read an Entry¶
Canonical entries distinguish public spelling, raw schema converter/default, effective calculation defaults and constraints. Generic calls preserve their section/key; route- or driver-owned values require the physical syntax described above. Detailed algorithms and legacy settings remain linked from each table.
Canonical .oqp input¶
Existing URLs and anchors now lead to canonical controls. The detailed control index preserves those links. A raw schema field without an accepted .oqp spelling is explicitly unavailable in an input file.
Documentation Rule¶
Update the canonical source inventory, examples, constraints and legacy reference together when a gateway change affects input behavior. Regenerate against an exact full commit, run positive/negative checks, strict link/build checks and the versioned offline-manual checks before release.